Charge Carrier Motion in Disordered Conjugated Polymers: A Multiscale Ab Initio Study

被引：84

作者：

Vukmirovic, Nenad ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA

来源：

NANO LETTERS | 2009年 / 9卷 / 12期

关键词：

ORGANIC SEMICONDUCTORS; TRANSPORT; MOBILITY; POLYTHIOPHENE; TRANSISTORS; SOLIDS; DIODES; FILMS; CELLS;

D O I：

10.1021/nl9021539

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We developed an ab initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3-hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.

引用

页码：3996 / 4000

页数：5

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